CLUSTER CALCULATIONS ON LOCALIZED HOLES IN LA2CUO4

被引：5

作者：

VANOOSTEN, AB ^{[1
]}

BROER, R ^{[1
]}

THOLE, BT ^{[1
]}

NIEUWPOORT, WC ^{[1
]}

机构：

[1] STATE UNIV GRONINGEN,CTR MAT SCI,9747 AG GRONINGEN,NETHERLANDS

来源：

JOURNAL OF THE LESS-COMMON METALS | 1990年 / 164卷

关键词：

D O I：

10.1016/0022-5088(90)90575-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic structure of [CuO2]2- sheets, as occur in La2CuO4, is studied by ab initio non-orthogonal configuration interaction (NOCI) calculations on the small copper-oxide clusters CuO4 and Cu2O7. In the NOCI approach the wave function is obtained from CI calculations between relaxed Hartree-Fock states. With this approach important local relaxation effects, as well as charge transfer interactions can be taken into account. The cluster ground states can be characterized by Cu(d9) O(p6). States with one extrinsic hole have predominant Cu(d9) O(p5) character with admixture of Cu(d8) O(p6). This admixture is especially important for states with the extrinsic hole mainly in O(pσ). © 1990.

引用

页码：1514 / 1520

页数：7

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